(3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-methyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

C16H20F4N4O4 — CID 127022047

IUPAC(3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-methyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)[C@H]1CO[C@H]2CCN(c3ncc(F)cn3)C[C@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19FN4O2.C2HF3O2/c1-16-13(20)10-4-9-7-19(3-2-12(9)21-8-10)14-17-5-11(15)6-18-14;3-2(4,5)1(6)7/h5-6,9-10,12H,2-4,7-8H2,1H3,(H,16,20);(H,6,7)/t9-,10-,12+;/m1./s1
InChIKeyRZKUIWBDSDNZJQ-DHBQKKQUSA-N
MW408.35 g/mol
LogP1.23
Rot. Bonds2

About (3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-methyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

(3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-methyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127022047) has the molecular formula C16H20F4N4O4 and a molecular weight of 408.35 g/mol. Its IUPAC name is (3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-methyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-methyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127022047
Molecular FormulaC16H20F4N4O4
Molecular Weight408.35 g/mol
Exact Mass408.14
IUPAC Name(3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-methyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)[C@H]1CO[C@H]2CCN(c3ncc(F)cn3)C[C@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19FN4O2.C2HF3O2/c1-16-13(20)10-4-9-7-19(3-2-12(9)21-8-10)14-17-5-11(15)6-18-14;3-2(4,5)1(6)7/h5-6,9-10,12H,2-4,7-8H2,1H3,(H,16,20);(H,6,7)/t9-,10-,12+;/m1./s1
InChIKeyRZKUIWBDSDNZJQ-DHBQKKQUSA-N
XLogP1.23
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.35
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-methyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-methyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-methyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 127022047) is (3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-methyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-methyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-methyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is CNC(=O)[C@H]1CO[C@H]2CCN(c3ncc(F)cn3)C[C@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-methyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is RZKUIWBDSDNZJQ-DHBQKKQUSA-N. The full InChI is InChI=1S/C14H19FN4O2.C2HF3O2/c1-16-13(20)10-4-9-7-19(3-2-12(9)21-8-10)14-17-5-11(15)6-18-14;3-2(4,5)1(6)7/h5-6,9-10,12H,2-4,7-8H2,1H3,(H,16,20);(H,6,7)/t9-,10-,12+;/m1./s1.
What are the key properties of (3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-methyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
(3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-methyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 408.35 g/mol, XLogP of 1.23, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-N-methyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).